Pure metal using ReaxFF potential

Thank you for your reply.

Real units are used in my systems already, so this is not the case.

I attatched my data file and input file.

Please check those files.

Woo Cheol

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보낸 사람 : “Ray Shan”<[email protected]…24…>
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메일 제목 : Re: [lammps-users] Pure metal using ReaxFF potential
보낸 날짜 : 2015/09/24 06:22

A ‘not enough sapce for (h)bonds’ error is usually caused by bad structure (atoms to close hence too many neighbors) or bad input (wrong units, etc). Please check your units which should be ‘real’. If you still have problems, please post a complete and simple input deck.


data.alni.txt (15.8 KB)

in.reaxff_alni.txt (4.37 KB)

I cannot run your input script because the force field file is missing.

How many steps did it take for you to see the error? Have you tried the safezone and mincap keywords?